PUBCHEM-ZINC00742073

MMsINC code: MMs02735598

• Type: Neutral
• Formula: C₃₀H₃₅N₅O₅
• SMILES: O(C)c1ccccc1N1CCN(CC1)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(cc2)C)cc1C(=O)NC(CC)C
• InChI: InChI=1/C30H35N5O5/c1-5-21(3)31-30(37)24-19-23(32-29(36)22-11-10-20(2)27(18-22)35(38)39)12-13-25(24)33-14-16-34(17-15-33)26-8-6-7-9-28(26)40-4/h6-13,18-19,21H,5,14-17H2,1-4H3,(H,31,37)(H,32,36)/t21-/m1/s1

Potential Energy
Epot(MMFF94)=288.401 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 545.64 g/mol
• logS: -7.15627
• SlogP: 5.01902
• Reactive groups: 0

Topological Properties

• Globularity: 0.0362644
• Sterimol/B1: 2.08596
• Sterimol/B2: 2.89923
• Sterimol/B3: 5.79036
• Sterimol/B4: 12.3567
• Sterimol/L: 23.2716

Surface and Volume Properties

• Accessible surface: 895.053
• Positive charged surface: 580.844
• Negative charged surface: 314.209
• Volume: 525.125
• Hydrophobic surface: 701.196
• Hydrophilic surface: 193.857

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0